============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 -7.366 -0.116 7.564 -99.200 -91.000 TYR 4 0.840 -8.200 7.074 4.199 -99.200 -91.000 HIS 19 0.900 0.117 1.325 0.556 -99.200 -91.000 HIS 22 0.900 3.318 0.585 -4.114 -99.200 -91.000 PHE 24 1.000 0.229 10.093 -4.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A4 ALA 1 HA 0.12 -0.08 0.22 -0.75 4.34 3.84 1wo6A4 ALA 1 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1wo6A4 VAL 2 H -0.02 0.10 0.09 -0.55 8.24 7.86 1wo6A4 VAL 2 HA -0.39 -0.05 0.30 -0.75 4.13 3.24 1wo6A4 VAL 2 HB -0.10 -0.14 -0.13 -0.04 2.12 1.71 1wo6A4 VAL 2 HG13 0.14 0.04 -0.25 -0.04 0.97 0.86 1wo6A4 VAL 2 HG23 -0.08 0.00 0.01 -0.04 0.95 0.83 1wo6A4 TYR 3 H 0.15 -0.14 -0.55 -0.55 8.29 7.20 1wo6A4 TYR 3 HA -0.11 0.25 0.92 -0.75 4.56 4.87 1wo6A4 TYR 3 HB2 -0.07 0.06 -0.03 -0.04 3.06 2.98 1wo6A4 TYR 3 HB3 -0.28 -0.02 -0.08 -0.04 2.98 2.56 1wo6A4 TYR 3 HD2 -0.11 0.04 -0.26 -0.04 7.15 6.79 1wo6A4 TYR 3 HE2 -0.05 -0.03 -0.00 -0.04 6.85 6.72 1wo6A4 TYR 4 H 0.22 0.02 0.05 -0.55 8.29 8.03 1wo6A4 TYR 4 HA 0.04 0.23 0.55 -0.75 4.56 4.62 1wo6A4 TYR 4 HB2 0.07 -0.05 0.07 -0.04 3.06 3.11 1wo6A4 TYR 4 HB3 0.05 -0.01 0.02 -0.04 2.98 3.00 1wo6A4 TYR 4 HD2 0.05 0.02 0.01 -0.04 7.15 7.19 1wo6A4 TYR 4 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 1wo6A4 CYS 5 H 0.09 -0.11 -0.24 -0.55 8.50 7.68 1wo6A4 CYS 5 HA 0.10 -0.02 0.32 -0.75 4.58 4.22 1wo6A4 CYS 5 HB2 0.00 -0.07 0.06 -0.04 2.97 2.91 1wo6A4 CYS 5 HB3 -0.11 0.08 -0.04 -0.04 2.97 2.86 1wo6A4 ILE 6 H 0.03 0.10 0.14 -0.55 8.25 7.98 1wo6A4 ILE 6 HA 0.00 0.22 0.66 -0.75 4.18 4.31 1wo6A4 ILE 6 HB 0.01 0.00 0.21 -0.04 1.89 2.07 1wo6A4 ILE 6 HG12 0.02 0.02 0.05 -0.04 1.49 1.54 1wo6A4 ILE 6 HG13 0.00 -0.09 0.00 -0.04 1.21 1.08 1wo6A4 ILE 6 HG23 0.05 0.06 0.02 -0.04 0.93 1.01 1wo6A4 ILE 6 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 1wo6A4 LEU 7 H 0.00 0.10 -0.75 -0.55 8.37 7.18 1wo6A4 LEU 7 HA -0.02 0.29 0.80 -0.75 4.35 4.67 1wo6A4 LEU 7 HB2 -0.02 -0.03 -0.19 -0.04 1.64 1.36 1wo6A4 LEU 7 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.57 1wo6A4 LEU 7 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 1wo6A4 LEU 7 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.73 1wo6A4 LEU 7 HD23 -0.05 0.00 -0.35 -0.04 0.89 0.46 1wo6A4 PRO 8 HA -0.02 0.05 0.38 -0.51 4.44 4.33 1wo6A4 PRO 8 HB2 -0.02 0.04 0.22 -0.04 2.28 2.48 1wo6A4 PRO 8 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1wo6A4 PRO 8 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 1wo6A4 PRO 8 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 1wo6A4 PRO 8 HD2 -0.02 0.15 0.05 -0.04 3.68 3.82 1wo6A4 PRO 8 HD3 -0.02 0.15 -0.17 -0.04 3.65 3.56 1wo6A4 LYS 9 H -0.01 0.61 0.19 -0.55 8.42 8.66 1wo6A4 LYS 9 HA -0.01 0.08 0.30 -0.75 4.32 3.94 1wo6A4 LYS 9 HB2 -0.03 -0.07 -0.44 -0.04 1.87 1.29 1wo6A4 LYS 9 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.84 1wo6A4 LYS 9 HG2 -0.01 -0.02 0.20 -0.04 1.46 1.58 1wo6A4 LYS 9 HG3 -0.02 0.12 0.03 -0.04 1.46 1.55 1wo6A4 LYS 9 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1wo6A4 LYS 9 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1wo6A4 LYS 9 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 1wo6A4 LYS 9 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1wo6A4 CYS 10 H 0.02 0.05 0.22 -0.55 8.50 8.24 1wo6A4 CYS 10 HA -0.04 0.23 0.86 -0.75 4.58 4.88 1wo6A4 CYS 10 HB2 0.14 -0.03 0.24 -0.04 2.97 3.27 1wo6A4 CYS 10 HB3 0.44 -0.04 0.05 -0.04 2.97 3.39 1wo6A4 ALA 11 H 0.06 0.07 0.18 -0.55 8.40 8.17 1wo6A4 ALA 11 HA 0.08 0.27 0.90 -0.75 4.34 4.84 1wo6A4 ALA 11 HB3 0.06 -0.06 0.06 -0.04 1.41 1.44 1wo6A4 ALA 12 H 0.03 0.12 0.16 -0.55 8.40 8.16 1wo6A4 ALA 12 HA 0.01 0.26 0.74 -0.75 4.34 4.60 1wo6A4 ALA 12 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1wo6A4 ALA 13 H 0.02 -0.04 0.07 -0.55 8.40 7.90 1wo6A4 ALA 13 HA 0.01 0.32 0.82 -0.75 4.34 4.73 1wo6A4 ALA 13 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1wo6A4 ALA 14 H 0.01 0.16 -0.59 -0.55 8.40 7.43 1wo6A4 ALA 14 HA -0.00 0.05 0.20 -0.75 4.34 3.84 1wo6A4 ALA 14 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.41 1wo6A4 ASN 15 H 0.03 -0.15 -0.37 -0.55 8.53 7.49 1wo6A4 ASN 15 HA 0.03 0.20 0.56 -0.75 4.76 4.80 1wo6A4 ASN 15 HB2 0.03 -0.10 0.00 -0.04 2.88 2.77 1wo6A4 ASN 15 HB3 0.02 0.15 0.00 -0.04 2.79 2.93 1wo6A4 ASN 15 HD21 0.02 0.12 0.00 -0.04 7.03 7.14 1wo6A4 ASN 15 HD22 0.03 -0.09 0.10 -0.04 7.74 7.75 1wo6A4 VAL 16 H 0.04 0.19 0.21 -0.55 8.24 8.13 1wo6A4 VAL 16 HA 0.15 0.17 0.86 -0.75 4.13 4.55 1wo6A4 VAL 16 HB 0.05 0.17 0.01 -0.04 2.12 2.31 1wo6A4 VAL 16 HG13 0.05 0.00 -0.06 -0.04 0.97 0.93 1wo6A4 VAL 16 HG23 0.13 -0.00 0.00 -0.04 0.95 1.04 1wo6A4 ALA 17 H 0.04 0.12 0.15 -0.55 8.40 8.16 1wo6A4 ALA 17 HA 0.01 0.13 0.36 -0.75 4.34 4.09 1wo6A4 ALA 17 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1wo6A4 ALA 18 H 0.03 -0.10 -0.74 -0.55 8.40 7.05 1wo6A4 ALA 18 HA -0.04 0.24 0.70 -0.75 4.34 4.49 1wo6A4 ALA 18 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1wo6A4 HIS 19 H 0.09 0.03 -0.29 -0.55 8.41 7.70 1wo6A4 HIS 19 HA -0.24 0.18 0.61 -0.75 4.63 4.42 1wo6A4 HIS 19 HB2 0.15 -0.04 0.09 -0.04 3.26 3.42 1wo6A4 HIS 19 HB3 0.02 0.12 0.33 -0.04 3.20 3.63 1wo6A4 HIS 19 HD2 0.19 0.04 0.00 -0.04 6.97 7.15 1wo6A4 HIS 19 HE1 0.04 -0.00 0.02 -0.04 7.75 7.77 1wo6A4 THR 20 H -0.09 0.60 0.17 -0.55 8.28 8.41 1wo6A4 THR 20 HA -0.60 0.04 0.38 -0.75 4.39 3.46 1wo6A4 THR 20 HB -0.01 -0.12 0.08 -0.04 4.32 4.23 1wo6A4 THR 20 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.96 1wo6A4 THR 21 H -0.32 0.02 -0.99 -0.55 8.28 6.43 1wo6A4 THR 21 HA -0.12 0.02 0.28 -0.75 4.39 3.81 1wo6A4 THR 21 HB -0.14 0.00 0.01 -0.04 4.32 4.15 1wo6A4 THR 21 HG23 -0.34 -0.02 -0.01 -0.04 1.22 0.81 1wo6A4 HIS 22 H -0.87 0.44 -0.15 -0.55 8.41 7.27 1wo6A4 HIS 22 HA -0.02 0.16 0.83 -0.75 4.63 4.85 1wo6A4 HIS 22 HB2 -0.04 -0.05 -0.02 -0.04 3.26 3.11 1wo6A4 HIS 22 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.16 1wo6A4 HIS 22 HD2 -0.15 -0.13 0.04 -0.04 6.97 6.68 1wo6A4 HIS 22 HE1 0.03 0.07 0.08 -0.04 7.75 7.88 1wo6A4 CYS 23 H -0.28 0.33 0.05 -0.55 8.50 8.05 1wo6A4 CYS 23 HA -0.27 0.09 0.63 -0.75 4.58 4.28 1wo6A4 CYS 23 HB2 -0.77 0.04 -0.05 -0.04 2.97 2.14 1wo6A4 CYS 23 HB3 -0.12 -0.18 -0.05 -0.04 2.97 2.58 1wo6A4 PHE 24 H -0.89 0.13 0.09 -0.55 8.34 7.13 1wo6A4 PHE 24 HA -0.03 0.27 0.82 -0.75 4.62 4.93 1wo6A4 PHE 24 HB2 -0.01 0.01 0.19 -0.04 3.15 3.31 1wo6A4 PHE 24 HB3 -0.01 0.09 -0.02 -0.04 3.06 3.08 1wo6A4 PHE 24 HD2 0.00 0.13 -0.08 -0.04 7.28 7.29 1wo6A4 PHE 24 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 1wo6A4 PHE 24 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1wo6A4 LYS 25 H -0.04 0.01 -0.42 -0.55 8.42 7.42 1wo6A4 LYS 25 HA 0.09 -0.05 0.10 -0.75 4.32 3.70 1wo6A4 LYS 25 HB2 0.09 0.26 -0.25 -0.04 1.87 1.93 1wo6A4 LYS 25 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 1wo6A4 LYS 25 HG2 0.14 -0.09 -0.03 -0.04 1.46 1.43 1wo6A4 LYS 25 HG3 0.08 0.03 -0.19 -0.04 1.46 1.34 1wo6A4 LYS 25 HD2 0.05 0.03 -0.04 -0.04 1.69 1.68 1wo6A4 LYS 25 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.68 1wo6A4 LYS 25 HE2 0.09 0.03 0.00 -0.04 2.99 3.07 1wo6A4 LYS 25 HE3 0.12 -0.01 0.01 -0.04 2.99 3.07